============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 4 0.900 68.443 -0.977 10.980 -99.200 -91.000 HIS 10 0.900 64.084 2.718 18.258 -99.200 -91.000 HIS 18 0.900 52.134 6.615 7.105 -99.200 -91.000 PHE 27 1.000 53.809 10.132 11.754 -99.200 -91.000 HIS 38 0.900 60.406 -1.928 -11.118 -99.200 -91.000 TYR 52 0.840 48.737 -1.180 -2.103 -99.200 -91.000 PHE 53 1.000 43.145 -2.469 -11.361 -99.200 -91.000 HIS 56 0.900 51.169 -2.366 -18.450 -99.200 -91.000 HIS 58 0.900 50.643 -7.249 -14.832 -99.200 -91.000 PHE 68 1.000 54.382 -1.964 0.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jneA9 MET 1 H -0.00 0.00 0.06 -0.55 8.47 7.98 2jneA9 MET 1 HA -0.01 -0.08 0.20 -0.75 4.52 3.87 2jneA9 MET 1 HB2 -0.02 0.00 0.04 -0.04 2.15 2.14 2jneA9 MET 1 HB3 -0.02 -0.01 0.06 -0.04 2.03 2.02 2jneA9 MET 1 HG2 -0.03 0.01 -0.04 -0.04 2.63 2.52 2jneA9 MET 1 HG3 -0.06 -0.05 -0.28 -0.04 2.56 2.14 2jneA9 MET 1 HE3 -0.01 0.01 0.01 -0.04 2.10 2.06 2jneA9 GLU 2 H -0.03 0.16 -0.02 -0.55 8.60 8.17 2jneA9 GLU 2 HA -0.09 0.16 0.84 -0.75 4.29 4.45 2jneA9 GLU 2 HB2 0.11 -0.01 0.01 -0.04 2.09 2.16 2jneA9 GLU 2 HB3 0.07 0.10 -0.16 -0.04 1.99 1.96 2jneA9 GLU 2 HG2 0.01 -0.07 0.04 -0.04 2.34 2.27 2jneA9 GLU 2 HG3 0.03 0.01 0.14 -0.04 2.34 2.47 2jneA9 LEU 3 H -0.37 0.25 -0.02 -0.55 8.37 7.69 2jneA9 LEU 3 HA -0.09 0.22 0.89 -0.75 4.35 4.62 2jneA9 LEU 3 HB2 -0.14 0.00 0.21 -0.04 1.64 1.67 2jneA9 LEU 3 HB3 -0.09 -0.03 0.14 -0.04 1.64 1.62 2jneA9 LEU 3 HG -0.08 -0.12 -0.30 -0.04 1.64 1.10 2jneA9 LEU 3 HD13 -0.06 0.03 0.02 -0.04 0.93 0.87 2jneA9 LEU 3 HD23 -0.04 0.06 0.03 -0.04 0.89 0.91 2jneA9 HIS 4 H 0.01 0.28 0.00 -0.55 8.41 8.16 2jneA9 HIS 4 HA 0.01 0.15 0.80 -0.75 4.63 4.83 2jneA9 HIS 4 HB2 -0.00 0.05 -0.09 -0.04 3.26 3.18 2jneA9 HIS 4 HB3 0.00 -0.02 -0.00 -0.04 3.20 3.14 2jneA9 HIS 4 HD2 -0.02 0.13 -0.07 -0.04 6.97 6.96 2jneA9 HIS 4 HE1 -0.01 0.06 -0.02 -0.04 7.75 7.73 2jneA9 CYS 5 H 0.13 -0.05 0.01 -0.55 8.50 8.05 2jneA9 CYS 5 HA 0.04 0.20 0.46 -0.75 4.58 4.52 2jneA9 CYS 5 HB2 0.06 -0.04 -0.62 -0.04 2.97 2.33 2jneA9 CYS 5 HB3 0.03 -0.08 -0.10 -0.04 2.97 2.78 2jneA9 PRO 6 HA 0.02 0.19 0.53 -0.51 4.44 4.67 2jneA9 PRO 6 HB2 0.02 0.05 0.12 -0.04 2.28 2.43 2jneA9 PRO 6 HB3 0.02 0.06 0.06 -0.04 2.02 2.13 2jneA9 PRO 6 HG2 0.02 0.03 -0.07 -0.04 2.03 1.97 2jneA9 PRO 6 HG3 0.03 0.05 0.03 -0.04 2.03 2.09 2jneA9 PRO 6 HD2 0.02 0.02 0.10 -0.04 3.68 3.79 2jneA9 PRO 6 HD3 0.03 0.20 0.15 -0.04 3.65 3.99 2jneA9 GLN 7 H 0.02 -0.10 -0.71 -0.55 8.47 7.14 2jneA9 GLN 7 HA 0.01 0.22 0.62 -0.75 4.36 4.45 2jneA9 GLN 7 HB2 0.01 0.10 -0.18 -0.04 2.15 2.04 2jneA9 GLN 7 HB3 0.01 -0.14 0.05 -0.04 2.02 1.90 2jneA9 GLN 7 HG2 0.01 0.02 -0.20 -0.04 2.40 2.18 2jneA9 GLN 7 HG3 0.01 0.04 0.02 -0.04 2.39 2.43 2jneA9 GLN 7 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 2jneA9 GLN 7 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 2jneA9 CYS 8 H 0.02 0.09 -0.04 -0.55 8.50 8.02 2jneA9 CYS 8 HA 0.02 0.25 0.77 -0.75 4.58 4.87 2jneA9 CYS 8 HB2 0.02 0.09 0.12 -0.04 2.97 3.15 2jneA9 CYS 8 HB3 0.01 0.03 0.06 -0.04 2.97 3.03 2jneA9 GLN 9 H 0.03 0.42 -0.25 -0.55 8.47 8.13 2jneA9 GLN 9 HA 0.07 -0.16 0.36 -0.75 4.36 3.88 2jneA9 GLN 9 HB2 0.01 0.02 0.13 -0.04 2.15 2.27 2jneA9 GLN 9 HB3 -0.01 0.04 -0.01 -0.04 2.02 1.99 2jneA9 GLN 9 HG2 0.00 0.05 -0.04 -0.04 2.40 2.37 2jneA9 GLN 9 HG3 -0.03 0.02 0.01 -0.04 2.39 2.34 2jneA9 GLN 9 HE21 -0.05 -0.00 -0.03 -0.04 6.97 6.84 2jneA9 GLN 9 HE22 -0.08 -0.02 -0.05 -0.04 7.69 7.50 2jneA9 HIS 10 H 0.15 -0.19 0.16 -0.55 8.41 7.99 2jneA9 HIS 10 HA 0.05 0.13 0.54 -0.75 4.63 4.60 2jneA9 HIS 10 HB2 0.01 0.14 -0.15 -0.04 3.26 3.22 2jneA9 HIS 10 HB3 -0.00 -0.17 0.23 -0.04 3.20 3.21 2jneA9 HIS 10 HD2 0.00 0.04 0.04 -0.04 6.97 7.00 2jneA9 HIS 10 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.62 2jneA9 VAL 11 H 0.17 0.24 0.20 -0.55 8.24 8.30 2jneA9 VAL 11 HA -0.04 0.41 0.65 -0.75 4.13 4.40 2jneA9 VAL 11 HB 0.03 0.22 -0.07 -0.04 2.12 2.25 2jneA9 VAL 11 HG13 0.17 -0.04 -0.12 -0.04 0.97 0.94 2jneA9 VAL 11 HG23 -0.06 0.03 -0.00 -0.04 0.95 0.87 2jneA9 LEU 12 H -0.06 0.42 -0.06 -0.55 8.37 8.13 2jneA9 LEU 12 HA -0.04 0.05 0.69 -0.75 4.35 4.30 2jneA9 LEU 12 HB2 -0.05 0.01 0.03 -0.04 1.64 1.59 2jneA9 LEU 12 HB3 -0.04 -0.02 -0.19 -0.04 1.64 1.36 2jneA9 LEU 12 HG -0.01 -0.07 -0.57 -0.04 1.64 0.95 2jneA9 LEU 12 HD13 -0.00 0.02 -0.10 -0.04 0.93 0.81 2jneA9 LEU 12 HD23 -0.00 -0.00 -0.23 -0.04 0.89 0.61 2jneA9 ASP 13 H -0.06 0.33 -0.02 -0.55 8.40 8.10 2jneA9 ASP 13 HA -0.05 0.16 0.82 -0.75 4.63 4.80 2jneA9 ASP 13 HB2 -0.04 -0.08 0.04 -0.04 2.71 2.59 2jneA9 ASP 13 HB3 -0.06 0.14 0.29 -0.04 2.70 3.02 2jneA9 GLN 14 H -0.08 0.24 -0.01 -0.55 8.47 8.07 2jneA9 GLN 14 HA -0.14 -0.17 0.56 -0.75 4.36 3.86 2jneA9 GLN 14 HB2 -0.18 0.07 -0.12 -0.04 2.15 1.88 2jneA9 GLN 14 HB3 -0.13 -0.05 -0.07 -0.04 2.02 1.73 2jneA9 GLN 14 HG2 -0.13 0.04 -0.09 -0.04 2.40 2.18 2jneA9 GLN 14 HG3 -0.21 0.01 -0.10 -0.04 2.39 2.05 2jneA9 GLN 14 HE21 -0.07 0.02 0.05 -0.04 6.97 6.93 2jneA9 GLN 14 HE22 -0.08 0.02 0.02 -0.04 7.69 7.61 2jneA9 ASP 15 H -0.23 0.13 0.24 -0.55 8.40 7.99 2jneA9 ASP 15 HA -0.07 0.19 0.76 -0.75 4.63 4.75 2jneA9 ASP 15 HB2 -0.04 0.02 0.03 -0.04 2.71 2.68 2jneA9 ASP 15 HB3 -0.06 0.05 0.07 -0.04 2.70 2.73 2jneA9 ASN 16 H -0.24 0.09 0.06 -0.55 8.53 7.89 2jneA9 ASN 16 HA -0.03 0.08 0.44 -0.75 4.76 4.50 2jneA9 ASN 16 HB2 -0.00 0.19 -0.13 -0.04 2.88 2.89 2jneA9 ASN 16 HB3 0.03 -0.04 0.07 -0.04 2.79 2.81 2jneA9 ASN 16 HD21 0.02 0.09 0.09 -0.04 7.03 7.20 2jneA9 ASN 16 HD22 0.04 -0.00 0.02 -0.04 7.74 7.75 2jneA9 GLY 17 H -0.02 0.21 -0.01 -0.55 8.43 8.06 2jneA9 GLY 17 HA2 0.21 0.04 0.34 -0.51 4.01 4.08 2jneA9 GLY 17 HA3 0.18 0.17 0.49 -0.51 4.01 4.33 2jneA9 HIS 18 H -0.07 0.20 -0.58 -0.55 8.41 7.41 2jneA9 HIS 18 HA 0.04 0.07 1.00 -0.75 4.63 4.99 2jneA9 HIS 18 HB2 0.08 0.36 0.26 -0.04 3.26 3.92 2jneA9 HIS 18 HB3 0.06 -0.00 -0.01 -0.04 3.20 3.21 2jneA9 HIS 18 HD2 0.05 0.16 0.08 -0.04 6.97 7.21 2jneA9 HIS 18 HE1 0.36 0.01 -0.08 -0.04 7.75 8.00 2jneA9 ALA 19 H 0.15 0.60 0.09 -0.55 8.40 8.70 2jneA9 ALA 19 HA -0.08 0.04 0.66 -0.75 4.34 4.22 2jneA9 ALA 19 HB3 -0.00 -0.01 -0.13 -0.04 1.41 1.23 2jneA9 ARG 20 H -0.10 0.21 -0.08 -0.55 8.46 7.95 2jneA9 ARG 20 HA -0.11 0.24 0.93 -0.75 4.34 4.65 2jneA9 ARG 20 HB2 0.10 -0.03 0.03 -0.04 1.90 1.95 2jneA9 ARG 20 HB3 -0.07 0.18 0.23 -0.04 1.80 2.09 2jneA9 ARG 20 HG2 -0.20 -0.05 -0.41 -0.04 1.67 0.97 2jneA9 ARG 20 HG3 -0.48 0.06 -0.09 -0.04 1.67 1.12 2jneA9 ARG 20 HD2 -0.03 -0.04 -0.05 -0.04 3.22 3.06 2jneA9 ARG 20 HD3 0.13 -0.02 -0.01 -0.04 3.22 3.29 2jneA9 CYS 21 H -0.14 0.57 0.09 -0.55 8.50 8.47 2jneA9 CYS 21 HA -0.06 -0.14 0.71 -0.75 4.58 4.33 2jneA9 CYS 21 HB2 -0.03 0.09 0.03 -0.04 2.97 3.02 2jneA9 CYS 21 HB3 -0.04 -0.06 0.00 -0.04 2.97 2.84 2jneA9 ARG 22 H -0.06 0.16 0.28 -0.55 8.46 8.28 2jneA9 ARG 22 HA -0.11 0.03 0.20 -0.75 4.34 3.71 2jneA9 ARG 22 HB2 -0.04 0.02 0.15 -0.04 1.90 1.99 2jneA9 ARG 22 HB3 -0.03 -0.00 0.11 -0.04 1.80 1.84 2jneA9 ARG 22 HG2 -0.05 0.01 -0.09 -0.04 1.67 1.50 2jneA9 ARG 22 HG3 -0.05 -0.00 0.05 -0.04 1.67 1.63 2jneA9 ARG 22 HD2 -0.02 0.02 0.01 -0.04 3.22 3.18 2jneA9 ARG 22 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.15 2jneA9 SER 23 H -0.12 0.17 0.15 -0.55 8.46 8.11 2jneA9 SER 23 HA -0.11 0.03 0.40 -0.75 4.49 4.06 2jneA9 SER 23 HB2 -0.41 0.24 0.04 -0.04 3.95 3.78 2jneA9 SER 23 HB3 -0.17 0.00 0.06 -0.04 3.93 3.78 2jneA9 CYS 24 H -0.21 0.44 -0.80 -0.55 8.50 7.38 2jneA9 CYS 24 HA -0.11 0.18 0.64 -0.75 4.58 4.53 2jneA9 CYS 24 HB2 -0.05 -0.08 0.16 -0.04 2.97 2.96 2jneA9 CYS 24 HB3 -0.13 0.03 0.03 -0.04 2.97 2.86 2jneA9 GLY 25 H -0.17 0.25 -0.27 -0.55 8.43 7.70 2jneA9 GLY 25 HA2 -0.16 0.01 0.19 -0.51 4.01 3.54 2jneA9 GLY 25 HA3 -0.08 0.15 0.14 -0.51 4.01 3.70 2jneA9 GLU 26 H -0.09 0.27 -0.06 -0.55 8.60 8.16 2jneA9 GLU 26 HA -0.02 0.00 0.27 -0.75 4.29 3.79 2jneA9 GLU 26 HB2 -0.05 -0.08 0.08 -0.04 2.09 2.00 2jneA9 GLU 26 HB3 0.00 0.03 -0.04 -0.04 1.99 1.94 2jneA9 GLU 26 HG2 -0.00 0.04 0.04 -0.04 2.34 2.38 2jneA9 GLU 26 HG3 -0.03 0.14 0.11 -0.04 2.34 2.52 2jneA9 PHE 27 H 0.14 0.13 0.14 -0.55 8.34 8.20 2jneA9 PHE 27 HA 0.08 0.17 1.05 -0.75 4.62 5.17 2jneA9 PHE 27 HB2 0.00 -0.03 0.21 -0.04 3.15 3.29 2jneA9 PHE 27 HB3 -0.01 -0.01 0.04 -0.04 3.06 3.04 2jneA9 PHE 27 HD2 0.13 -0.03 -0.00 -0.04 7.28 7.33 2jneA9 PHE 27 HE2 0.07 -0.03 -0.01 -0.04 7.38 7.37 2jneA9 PHE 27 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.27 2jneA9 ILE 28 H 0.12 0.64 0.19 -0.55 8.25 8.65 2jneA9 ILE 28 HA 0.09 0.12 0.80 -0.75 4.18 4.43 2jneA9 ILE 28 HB 0.06 0.05 0.10 -0.04 1.89 2.05 2jneA9 ILE 28 HG12 0.04 0.02 -0.08 -0.04 1.49 1.44 2jneA9 ILE 28 HG13 0.03 -0.04 -0.22 -0.04 1.21 0.95 2jneA9 ILE 28 HG23 0.05 0.02 -0.02 -0.04 0.93 0.94 2jneA9 ILE 28 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 2jneA9 GLU 29 H 0.08 0.15 0.21 -0.55 8.60 8.49 2jneA9 GLU 29 HA 0.17 0.10 1.01 -0.75 4.29 4.82 2jneA9 GLU 29 HB2 0.06 -0.06 0.10 -0.04 2.09 2.15 2jneA9 GLU 29 HB3 0.08 0.12 0.06 -0.04 1.99 2.21 2jneA9 GLU 29 HG2 -0.01 0.03 -0.13 -0.04 2.34 2.19 2jneA9 GLU 29 HG3 0.03 0.01 -0.08 -0.04 2.34 2.26 2jneA9 MET 30 H 0.15 0.28 0.30 -0.55 8.47 8.64 2jneA9 MET 30 HA 0.10 0.15 1.03 -0.75 4.52 5.05 2jneA9 MET 30 HB2 0.11 0.32 0.09 -0.04 2.15 2.63 2jneA9 MET 30 HB3 0.17 0.06 -0.04 -0.04 2.03 2.19 2jneA9 MET 30 HG2 0.06 -0.26 -0.31 -0.04 2.63 2.08 2jneA9 MET 30 HG3 -0.05 -0.00 -0.28 -0.04 2.56 2.18 2jneA9 MET 30 HE3 0.06 0.01 -0.24 -0.04 2.10 1.89 2jneA9 LYS 31 H 0.13 0.80 0.06 -0.55 8.42 8.86 2jneA9 LYS 31 HA 0.11 0.15 0.92 -0.75 4.32 4.74 2jneA9 LYS 31 HB2 0.06 -0.05 -0.35 -0.04 1.87 1.49 2jneA9 LYS 31 HB3 0.05 -0.00 -0.18 -0.04 1.79 1.62 2jneA9 LYS 31 HG2 0.03 -0.00 -0.23 -0.04 1.46 1.22 2jneA9 LYS 31 HG3 0.06 -0.02 -0.04 -0.04 1.46 1.42 2jneA9 LYS 31 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 2jneA9 LYS 31 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.59 2jneA9 LYS 31 HE2 0.03 0.16 -0.04 -0.04 2.99 3.10 2jneA9 LYS 31 HE3 0.01 -0.07 -0.04 -0.04 2.99 2.86 2jneA9 ALA 32 H 0.08 0.18 0.11 -0.55 8.40 8.23 2jneA9 ALA 32 HA -0.31 0.16 0.49 -0.75 4.34 3.93 2jneA9 ALA 32 HB3 -0.25 0.01 -0.00 -0.04 1.41 1.12 2jneA9 LEU 33 H -0.20 0.74 0.33 -0.55 8.37 8.70 2jneA9 LEU 33 HA -0.01 0.19 0.88 -0.75 4.35 4.65 2jneA9 LEU 33 HB2 0.06 0.03 0.01 -0.04 1.64 1.70 2jneA9 LEU 33 HB3 0.12 -0.03 -0.11 -0.04 1.64 1.58 2jneA9 LEU 33 HG -0.00 0.02 -0.33 -0.04 1.64 1.29 2jneA9 LEU 33 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 2jneA9 LEU 33 HD23 0.03 0.08 -0.26 -0.04 0.89 0.70 2jneA9 CYS 34 H -0.00 0.58 0.11 -0.55 8.50 8.64 2jneA9 CYS 34 HA -0.10 0.18 0.75 -0.75 4.58 4.65 2jneA9 CYS 34 HB2 -0.00 0.08 0.04 -0.04 2.97 3.05 2jneA9 CYS 34 HB3 0.00 -0.14 0.15 -0.04 2.97 2.94 2jneA9 PRO 35 HA -0.17 0.11 0.20 -0.51 4.44 4.07 2jneA9 PRO 35 HB2 -0.12 0.04 -0.01 -0.04 2.28 2.14 2jneA9 PRO 35 HB3 -0.09 0.08 0.11 -0.04 2.02 2.08 2jneA9 PRO 35 HG2 -0.13 -0.05 0.11 -0.04 2.03 1.92 2jneA9 PRO 35 HG3 -0.10 0.26 0.15 -0.04 2.03 2.30 2jneA9 PRO 35 HD2 -0.12 0.01 0.24 -0.04 3.68 3.77 2jneA9 PRO 35 HD3 -0.13 0.22 0.36 -0.04 3.65 4.06 2jneA9 ASP 36 H -0.17 0.04 -0.28 -0.55 8.40 7.45 2jneA9 ASP 36 HA -0.17 0.14 0.34 -0.75 4.63 4.19 2jneA9 ASP 36 HB2 -0.13 0.05 0.05 -0.04 2.71 2.64 2jneA9 ASP 36 HB3 -0.20 -0.02 0.06 -0.04 2.70 2.50 2jneA9 CYS 37 H -0.14 0.01 -0.15 -0.55 8.50 7.67 2jneA9 CYS 37 HA -0.09 0.28 0.88 -0.75 4.58 4.90 2jneA9 CYS 37 HB2 -0.01 0.03 0.02 -0.04 2.97 2.96 2jneA9 CYS 37 HB3 -0.13 0.07 -0.09 -0.04 2.97 2.78 2jneA9 HIS 38 H -0.18 0.42 0.08 -0.55 8.41 8.18 2jneA9 HIS 38 HA -0.02 0.04 0.23 -0.75 4.63 4.12 2jneA9 HIS 38 HB2 -0.00 0.17 -0.20 -0.04 3.26 3.19 2jneA9 HIS 38 HB3 -0.00 -0.04 0.16 -0.04 3.20 3.28 2jneA9 HIS 38 HD2 -0.03 -0.05 -0.14 -0.04 6.97 6.70 2jneA9 HIS 38 HE1 -0.02 -0.03 -0.05 -0.04 7.75 7.62 2jneA9 GLN 39 H 0.06 -0.10 -0.50 -0.55 8.47 7.38 2jneA9 GLN 39 HA 0.08 0.20 0.64 -0.75 4.36 4.52 2jneA9 GLN 39 HB2 0.09 -0.16 0.01 -0.04 2.15 2.05 2jneA9 GLN 39 HB3 0.09 0.09 -0.01 -0.04 2.02 2.15 2jneA9 GLN 39 HG2 0.12 -0.00 -0.10 -0.04 2.40 2.37 2jneA9 GLN 39 HG3 0.29 0.01 -0.02 -0.04 2.39 2.63 2jneA9 GLN 39 HE21 0.09 -0.02 0.01 -0.04 6.97 7.01 2jneA9 GLN 39 HE22 0.13 0.03 -0.01 -0.04 7.69 7.80 2jneA9 PRO 40 HA 0.04 0.16 0.53 -0.51 4.44 4.66 2jneA9 PRO 40 HB2 0.06 -0.03 0.09 -0.04 2.28 2.36 2jneA9 PRO 40 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 2jneA9 PRO 40 HG2 0.04 0.00 0.11 -0.04 2.03 2.14 2jneA9 PRO 40 HG3 0.04 0.09 0.10 -0.04 2.03 2.21 2jneA9 PRO 40 HD2 0.05 0.04 0.22 -0.04 3.68 3.96 2jneA9 PRO 40 HD3 0.06 0.25 0.31 -0.04 3.65 4.23 2jneA9 LEU 41 H 0.04 0.64 0.33 -0.55 8.37 8.83 2jneA9 LEU 41 HA 0.11 0.11 0.44 -0.75 4.35 4.25 2jneA9 LEU 41 HB2 0.05 0.02 -0.05 -0.04 1.64 1.62 2jneA9 LEU 41 HB3 0.24 -0.09 -0.14 -0.04 1.64 1.61 2jneA9 LEU 41 HG -0.04 -0.01 -0.34 -0.04 1.64 1.20 2jneA9 LEU 41 HD13 -0.21 -0.02 -0.30 -0.04 0.93 0.36 2jneA9 LEU 41 HD23 0.03 -0.02 -0.31 -0.04 0.89 0.55 2jneA9 GLN 42 H 0.20 0.55 0.35 -0.55 8.47 9.02 2jneA9 GLN 42 HA 0.11 0.13 0.69 -0.75 4.36 4.53 2jneA9 GLN 42 HB2 0.13 0.07 0.11 -0.04 2.15 2.41 2jneA9 GLN 42 HB3 0.23 -0.09 0.20 -0.04 2.02 2.31 2jneA9 GLN 42 HG2 -0.01 -0.04 -0.09 -0.04 2.40 2.23 2jneA9 GLN 42 HG3 0.03 -0.03 -0.50 -0.04 2.39 1.85 2jneA9 GLN 42 HE21 -0.03 -0.05 -0.06 -0.04 6.97 6.79 2jneA9 GLN 42 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 2jneA9 VAL 43 H 0.07 0.20 0.16 -0.55 8.24 8.12 2jneA9 VAL 43 HA -0.18 0.21 0.75 -0.75 4.13 4.16 2jneA9 VAL 43 HB 0.01 -0.03 0.19 -0.04 2.12 2.25 2jneA9 VAL 43 HG13 -0.10 0.00 -0.13 -0.04 0.97 0.69 2jneA9 VAL 43 HG23 0.15 0.02 0.03 -0.04 0.95 1.12 2jneA9 LEU 44 H -0.12 0.72 0.29 -0.55 8.37 8.71 2jneA9 LEU 44 HA -0.05 0.06 0.41 -0.75 4.35 4.02 2jneA9 LEU 44 HB2 -0.03 -0.11 0.03 -0.04 1.64 1.49 2jneA9 LEU 44 HB3 -0.04 -0.00 -0.11 -0.04 1.64 1.44 2jneA9 LEU 44 HG 0.08 0.10 -0.18 -0.04 1.64 1.60 2jneA9 LEU 44 HD13 0.05 -0.02 -0.18 -0.04 0.93 0.74 2jneA9 LEU 44 HD23 -0.14 0.01 -0.16 -0.04 0.89 0.55 2jneA9 LYS 45 H -0.04 0.22 0.12 -0.55 8.42 8.16 2jneA9 LYS 45 HA -0.04 0.34 0.87 -0.75 4.32 4.74 2jneA9 LYS 45 HB2 -0.03 -0.02 0.17 -0.04 1.87 1.96 2jneA9 LYS 45 HB3 -0.02 0.01 -0.04 -0.04 1.79 1.69 2jneA9 LYS 45 HG2 -0.03 0.04 -0.15 -0.04 1.46 1.28 2jneA9 LYS 45 HG3 -0.03 0.04 -0.10 -0.04 1.46 1.33 2jneA9 LYS 45 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 2jneA9 LYS 45 HD3 -0.02 0.02 -0.11 -0.04 1.68 1.53 2jneA9 LYS 45 HE2 -0.01 0.00 -0.10 -0.04 2.99 2.84 2jneA9 LYS 45 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2jneA9 ALA 46 H -0.03 0.77 -0.05 -0.55 8.40 8.55 2jneA9 ALA 46 HA -0.03 0.13 0.73 -0.75 4.34 4.42 2jneA9 ALA 46 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.42 2jneA9 CYS 47 H -0.02 0.34 0.05 -0.55 8.50 8.32 2jneA9 CYS 47 HA -0.01 0.06 0.37 -0.75 4.58 4.25 2jneA9 CYS 47 HB2 -0.01 -0.02 -0.12 -0.04 2.97 2.77 2jneA9 CYS 47 HB3 -0.01 0.06 0.24 -0.04 2.97 3.22 2jneA9 GLY 48 H -0.01 0.49 0.34 -0.55 8.43 8.70 2jneA9 GLY 48 HA2 -0.01 0.17 0.59 -0.51 4.01 4.25 2jneA9 GLY 48 HA3 -0.00 0.01 0.28 -0.51 4.01 3.78 2jneA9 ALA 49 H -0.01 0.32 0.01 -0.55 8.40 8.17 2jneA9 ALA 49 HA -0.01 0.21 0.96 -0.75 4.34 4.75 2jneA9 ALA 49 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 2jneA9 VAL 50 H -0.02 0.19 0.14 -0.55 8.24 8.00 2jneA9 VAL 50 HA -0.07 0.67 1.18 -0.75 4.13 5.15 2jneA9 VAL 50 HB -0.04 -0.04 0.15 -0.04 2.12 2.15 2jneA9 VAL 50 HG13 -0.14 -0.00 -0.18 -0.04 0.97 0.62 2jneA9 VAL 50 HG23 -0.03 0.00 -0.18 -0.04 0.95 0.70 2jneA9 ASP 51 H -0.11 0.46 0.28 -0.55 8.40 8.49 2jneA9 ASP 51 HA -0.09 0.21 0.91 -0.75 4.63 4.91 2jneA9 ASP 51 HB2 0.01 -0.01 -0.18 -0.04 2.71 2.49 2jneA9 ASP 51 HB3 0.04 -0.01 -0.02 -0.04 2.70 2.67 2jneA9 TYR 52 H 0.14 0.21 0.19 -0.55 8.29 8.28 2jneA9 TYR 52 HA 0.09 0.42 1.08 -0.75 4.56 5.41 2jneA9 TYR 52 HB2 0.03 0.09 0.06 -0.04 3.06 3.19 2jneA9 TYR 52 HB3 0.03 -0.01 -0.12 -0.04 2.98 2.84 2jneA9 TYR 52 HD2 0.07 -0.01 -0.17 -0.04 7.15 7.00 2jneA9 TYR 52 HE2 0.15 0.01 -0.08 -0.04 6.85 6.90 2jneA9 PHE 53 H 0.28 0.55 0.27 -0.55 8.34 8.90 2jneA9 PHE 53 HA 0.07 0.24 0.83 -0.75 4.62 5.00 2jneA9 PHE 53 HB2 0.03 0.00 -0.14 -0.04 3.15 3.00 2jneA9 PHE 53 HB3 0.04 -0.02 0.08 -0.04 3.06 3.11 2jneA9 PHE 53 HD2 0.03 -0.01 -0.24 -0.04 7.28 7.02 2jneA9 PHE 53 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 2jneA9 PHE 53 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 2jneA9 CYS 54 H -0.43 0.86 0.17 -0.55 8.50 8.55 2jneA9 CYS 54 HA 0.01 0.21 0.87 -0.75 4.58 4.91 2jneA9 CYS 54 HB2 0.01 0.02 -0.06 -0.04 2.97 2.89 2jneA9 CYS 54 HB3 -0.04 0.05 0.05 -0.04 2.97 2.99 2jneA9 GLN 55 H 0.07 0.30 -0.02 -0.55 8.47 8.28 2jneA9 GLN 55 HA -0.02 -0.06 0.71 -0.75 4.36 4.24 2jneA9 GLN 55 HB2 0.28 0.02 0.08 -0.04 2.15 2.50 2jneA9 GLN 55 HB3 0.04 0.08 0.18 -0.04 2.02 2.29 2jneA9 GLN 55 HG2 0.22 -0.06 0.04 -0.04 2.40 2.56 2jneA9 GLN 55 HG3 0.11 0.05 0.01 -0.04 2.39 2.52 2jneA9 GLN 55 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.92 2jneA9 GLN 55 HE22 -0.10 0.02 -0.06 -0.04 7.69 7.52 2jneA9 HIS 56 H -0.12 -0.12 0.35 -0.55 8.41 7.98 2jneA9 HIS 56 HA -0.15 0.10 0.33 -0.75 4.63 4.16 2jneA9 HIS 56 HB2 -0.22 -0.01 -0.61 -0.04 3.26 2.39 2jneA9 HIS 56 HB3 -0.66 0.00 0.02 -0.04 3.20 2.52 2jneA9 HIS 56 HD2 -0.13 -0.02 0.05 -0.04 6.97 6.82 2jneA9 HIS 56 HE1 -0.02 0.02 0.02 -0.04 7.75 7.73 2jneA9 GLY 57 H -0.09 -0.04 0.24 -0.55 8.43 8.00 2jneA9 GLY 57 HA2 -0.03 0.02 0.35 -0.51 4.01 3.84 2jneA9 GLY 57 HA3 -0.06 0.18 0.57 -0.51 4.01 4.20 2jneA9 HIS 58 H -0.18 -0.06 -0.06 -0.55 8.41 7.57 2jneA9 HIS 58 HA -0.07 0.25 0.88 -0.75 4.63 4.94 2jneA9 HIS 58 HB2 -0.13 0.03 -0.01 -0.04 3.26 3.12 2jneA9 HIS 58 HB3 -0.10 -0.00 -0.06 -0.04 3.20 2.99 2jneA9 HIS 58 HD2 -0.05 0.16 -0.27 -0.04 6.97 6.77 2jneA9 HIS 58 HE1 -0.16 -0.02 -0.10 -0.04 7.75 7.43 2jneA9 GLY 59 H -0.35 0.09 0.20 -0.55 8.43 7.83 2jneA9 GLY 59 HA2 -1.03 -0.03 0.30 -0.51 4.01 2.75 2jneA9 GLY 59 HA3 -0.15 0.09 0.41 -0.51 4.01 3.85 2jneA9 LEU 60 H 0.00 0.11 0.19 -0.55 8.37 8.13 2jneA9 LEU 60 HA 0.08 0.20 0.57 -0.75 4.35 4.45 2jneA9 LEU 60 HB2 0.05 0.01 0.17 -0.04 1.64 1.83 2jneA9 LEU 60 HB3 0.08 0.02 -0.00 -0.04 1.64 1.69 2jneA9 LEU 60 HG 0.17 -0.06 0.07 -0.04 1.64 1.78 2jneA9 LEU 60 HD13 0.08 0.01 -0.00 -0.04 0.93 0.97 2jneA9 LEU 60 HD23 0.22 -0.01 -0.09 -0.04 0.89 0.96 2jneA9 ILE 61 H 0.06 0.65 0.34 -0.55 8.25 8.75 2jneA9 ILE 61 HA -0.02 0.14 0.81 -0.75 4.18 4.37 2jneA9 ILE 61 HB 0.02 -0.04 -0.06 -0.04 1.89 1.77 2jneA9 ILE 61 HG12 -0.04 0.06 -0.15 -0.04 1.49 1.32 2jneA9 ILE 61 HG13 -0.04 -0.06 -0.12 -0.04 1.21 0.95 2jneA9 ILE 61 HG23 -0.07 0.03 -0.21 -0.04 0.93 0.64 2jneA9 ILE 61 HD13 -0.07 0.03 -0.15 -0.04 0.88 0.65 2jneA9 SER 62 H -0.01 0.19 0.11 -0.55 8.46 8.20 2jneA9 SER 62 HA 0.05 0.05 0.43 -0.75 4.49 4.26 2jneA9 SER 62 HB2 -0.00 -0.01 0.10 -0.04 3.95 4.00 2jneA9 SER 62 HB3 0.02 -0.01 0.07 -0.04 3.93 3.97 2jneA9 LYS 63 H 0.10 0.18 0.24 -0.55 8.42 8.38 2jneA9 LYS 63 HA 0.12 0.12 0.29 -0.75 4.32 4.10 2jneA9 LYS 63 HB2 0.15 0.00 0.10 -0.04 1.87 2.08 2jneA9 LYS 63 HB3 0.29 0.05 0.11 -0.04 1.79 2.19 2jneA9 LYS 63 HG2 0.44 0.01 0.10 -0.04 1.46 1.96 2jneA9 LYS 63 HG3 0.16 -0.05 0.19 -0.04 1.46 1.72 2jneA9 LYS 63 HD2 0.10 0.04 0.15 -0.04 1.69 1.94 2jneA9 LYS 63 HD3 0.13 -0.01 0.08 -0.04 1.68 1.84 2jneA9 LYS 63 HE2 0.31 -0.04 0.03 -0.04 2.99 3.25 2jneA9 LYS 63 HE3 0.27 -0.06 -0.01 -0.04 2.99 3.15 2jneA9 LYS 64 H 0.06 0.02 -0.31 -0.55 8.42 7.63 2jneA9 LYS 64 HA 0.10 0.20 0.65 -0.75 4.32 4.51 2jneA9 LYS 64 HB2 0.03 -0.02 -0.01 -0.04 1.87 1.82 2jneA9 LYS 64 HB3 0.04 0.06 0.12 -0.04 1.79 1.96 2jneA9 LYS 64 HG2 0.05 0.06 -0.02 -0.04 1.46 1.52 2jneA9 LYS 64 HG3 0.05 -0.10 -0.00 -0.04 1.46 1.37 2jneA9 LYS 64 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 2jneA9 LYS 64 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 2jneA9 LYS 64 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 2jneA9 LYS 64 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 2jneA9 ARG 65 H 0.00 0.39 -0.49 -0.55 8.46 7.81 2jneA9 ARG 65 HA -0.02 0.22 0.81 -0.75 4.34 4.59 2jneA9 ARG 65 HB2 -0.04 0.02 0.06 -0.04 1.90 1.90 2jneA9 ARG 65 HB3 -0.05 -0.02 0.14 -0.04 1.80 1.82 2jneA9 ARG 65 HG2 -0.02 0.07 -0.04 -0.04 1.67 1.64 2jneA9 ARG 65 HG3 -0.01 -0.11 -0.30 -0.04 1.67 1.22 2jneA9 ARG 65 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.17 2jneA9 ARG 65 HD3 -0.02 -0.10 0.02 -0.04 3.22 3.08 2jneA9 VAL 66 H -0.09 0.10 -0.30 -0.55 8.24 7.40 2jneA9 VAL 66 HA -0.29 0.05 0.51 -0.75 4.13 3.64 2jneA9 VAL 66 HB -0.83 0.09 0.02 -0.04 2.12 1.35 2jneA9 VAL 66 HG13 -1.13 -0.00 -0.28 -0.04 0.97 -0.49 2jneA9 VAL 66 HG23 -0.39 -0.01 -0.12 -0.04 0.95 0.40 2jneA9 GLU 67 H -0.27 0.46 0.26 -0.55 8.60 8.50 2jneA9 GLU 67 HA -0.09 0.12 0.75 -0.75 4.29 4.31 2jneA9 GLU 67 HB2 -0.05 -0.01 0.05 -0.04 2.09 2.04 2jneA9 GLU 67 HB3 -0.04 0.01 0.11 -0.04 1.99 2.03 2jneA9 GLU 67 HG2 0.02 -0.02 -0.25 -0.04 2.34 2.05 2jneA9 GLU 67 HG3 0.02 0.02 -0.05 -0.04 2.34 2.29 2jneA9 PHE 68 H 0.06 0.26 0.08 -0.55 8.34 8.19 2jneA9 PHE 68 HA -0.03 0.17 0.66 -0.75 4.62 4.67 2jneA9 PHE 68 HB2 -0.02 -0.00 0.11 -0.04 3.15 3.20 2jneA9 PHE 68 HB3 -0.01 -0.00 -0.08 -0.04 3.06 2.92 2jneA9 PHE 68 HD2 -0.04 0.04 -0.14 -0.04 7.28 7.10 2jneA9 PHE 68 HE2 -0.10 0.06 -0.04 -0.04 7.38 7.27 2jneA9 PHE 68 HZ -0.15 -0.02 -0.03 -0.04 7.32 7.08 2jneA9 VAL 69 H 0.07 0.67 0.29 -0.55 8.24 8.72 2jneA9 VAL 69 HA 0.06 0.18 0.88 -0.75 4.13 4.50 2jneA9 VAL 69 HB 0.01 -0.11 0.20 -0.04 2.12 2.18 2jneA9 VAL 69 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.83 2jneA9 VAL 69 HG23 0.02 0.09 -0.05 -0.04 0.95 0.97 2jneA9 LEU 70 H 0.03 0.14 0.16 -0.55 8.37 8.16 2jneA9 LEU 70 HA 0.06 0.14 0.78 -0.75 4.35 4.58 2jneA9 LEU 70 HB2 0.03 0.02 0.15 -0.04 1.64 1.79 2jneA9 LEU 70 HB3 0.03 -0.02 0.03 -0.04 1.64 1.65 2jneA9 LEU 70 HG 0.03 0.01 0.02 -0.04 1.64 1.66 2jneA9 LEU 70 HD13 0.04 0.01 -0.00 -0.04 0.93 0.93 2jneA9 LEU 70 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.80 2jneA9 ALA 71 H 0.06 0.53 0.16 -0.55 8.40 8.60 2jneA9 ALA 71 HA 0.05 0.11 0.15 -0.75 4.34 3.89 2jneA9 ALA 71 HB3 0.05 -0.01 -0.14 -0.04 1.41 1.28